[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O5S/c1-5-8-20-12(2)9-15(13(20)3)17(22)11-26-19(23)14-6-7-18(27-4)16(10-14)21(24)25/h5-7,9-10H,1,8,11H2,2-4H3